(1S,3'R,4'S,5'R,6'R)-3',5,5',7-Tetrahydroxy-6'-(Hydroxymethyl)-3',4',5',6'-Tetrahydro-3H-Spiro[2-Benzofuran-1,2'-Pyran]-4'-Yl (2E,4E,7S,8E,10E,14S)-7-Hydroxy-8,14-Dimethyl-2,4,8,10-Hexadecatetraenoate

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Properties Simple | Detailed

Formula C31H42O10
IUPAC Name [(3s,3'r,4's,5'r,6'r)-3',4,5',6-tetrahydroxy-6'-(hydroxymethyl)spiro[1h-isobenzofuran-3,2'-tetrahydropyran]-4'-yl] (2e,4e,7s,8e,10e,14s)-7-hydroxy-8,14-dimethyl-hexadeca-2,4,8,10-tetraenoate
Molecular Mass 574.659 g·mol−1
Heat of Formation -1713.1 ± 16.7 kJ·mol−1
Dipole Moment 4.01 ± 1.08 D
Volume 718.68 Å 3
Surface Area 526.94 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy 2.26 ± eV
Point Group Symmetry C1
Synonyms
  • (2e,4e,7s,8e,10e,14s)-7-hydroxy-8,14-dimethyl-hexadeca-2,4,8,10-tetraenoic acid [(3s,3'r,4's,5'r,6'r)-3',4,5',6-tetrahydroxy-6'-methylol-spiro[1h-isobenzofuran-3,2'-tetrahydropyran]-4'-yl] ester
  • (2e,4e,7s,8e,10e,14s)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoic acid [(3s,3'r,4's,5'r,6'r)-3',4,5',6-tetrahydroxy-6'-(hydroxymethyl)-4'-spiro[1h-isobenzofuran-3,2'-tetrahydropyran]yl] ester
  • [(3s,3'r,4's,5'r,6'r)-3',4,5',6-tetrahydroxy-6'-(hydroxymethyl)spiro[1h-2-benzofuran-3,2'-oxane]-4'-yl] (2e,4e,7s,8e,10e,14s)-7-hydroxy-8,14-dimethyl-hexadeca-2,4,8,10-tetraenoate
  • [(3s,3'r,4's,5'r,6'r)-3',4,5',6-tetrahydroxy-6'-(hydroxymethyl)spiro[1h-isobenzofuran-3,2'-tetrahydropyran]-4'-yl] (2e,4e,7s,8e,10e,14s)-7-hydroxy-8,14-dimethyl-hexadeca-2,4,8,10-tetraenoate
InChIKey XKSZJTQIZHUMGA-HPZFVNCBSA-N
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